(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one

C21H36O6 — CID 70873020

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one
SMILESCC(=CCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H36O6/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-20-18(24)21(25)27-19(20)17(23)13-22/h11,14-15,17,19,22-24H,5-10,12-13H2,1-4H3/t15?,17-,19+/m0/s1
InChIKeyFWZWKCWYAXRVJZ-IYSUZNMVSA-N
MW384.51 g/mol
LogP3.63
Rot. Bonds13

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one (PubChem CID 70873020) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one
PubChem CID70873020
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one
SMILESCC(=CCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H36O6/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-20-18(24)21(25)27-19(20)17(23)13-22/h11,14-15,17,19,22-24H,5-10,12-13H2,1-4H3/t15?,17-,19+/m0/s1
InChIKeyFWZWKCWYAXRVJZ-IYSUZNMVSA-N
XLogP3.63
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one (CID 70873020) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one is CC(=CCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one?
The InChIKey is FWZWKCWYAXRVJZ-IYSUZNMVSA-N. The full InChI is InChI=1S/C21H36O6/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-20-18(24)21(25)27-19(20)17(23)13-22/h11,14-15,17,19,22-24H,5-10,12-13H2,1-4H3/t15?,17-,19+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one has a molecular weight of 384.51 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3,7,11-trimethyldodec-2-enoxy)-2H-furan-5-one is sourced from PubChem (CID 70873020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).